#!/bin/sh -l
#QSUB -queue F4cpu
#QSUB -node 1
#QSUB -mpi 24
#QSUB -omp 1
#PBS -l walltime=03:00:00
#PBS -N NaCl_CrySPY_ID
cd $PBS_O_WORKDIR

EXEPATH='/path/to/VASP/vasp.5.4.1/bin'
EXE='vasp_std'
#EXE='vasp_gam'
#EXE='vasp_ncl'

mpijob ${EXEPATH}/$EXE > stdout.log

sed -i -e '3 s/^.*$/done/' stat_job
